3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid

C10H10N2O6 — CID 62230736

IUPAC3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(=O)O
InChIInChI=1S/C10H10N2O6/c1-18-8-3-2-6(12(16)17)4-7(8)11-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyZRCPPQCVKOZXJB-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.02
Rot. Bonds5

About 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid

3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid (PubChem CID 62230736) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
PubChem CID62230736
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(=O)O
InChIInChI=1S/C10H10N2O6/c1-18-8-3-2-6(12(16)17)4-7(8)11-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyZRCPPQCVKOZXJB-UHFFFAOYSA-N
XLogP1.02
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2642360
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
2-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 16913165
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid (CID 62230736) is 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)CC(=O)O.
What is the InChIKey of 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid?
The InChIKey is ZRCPPQCVKOZXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-18-8-3-2-6(12(16)17)4-7(8)11-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid?
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid has a molecular weight of 254.20 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62230736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).